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• W1991773152 abstract "Transitions observed for 14 NO 3 and assigned based on Assignment I. • Vibrational assignment for NO 3 was established based on spectroscopic data. • An alternative proposed by an ab initio calculation was shown to be unacceptable. • High-symmetry molecular systems like NO 3 are big challenges for MO theory. • New vibronic interaction model proposed in the ground electronic state. • This model accounts for vibration–rotation effects and anomalous progression. Two important problems exist for the NO 3 free radical. One is the frequency of the degenerate N–O stretching mode ν 3 . It has been assigned to a band at 1492 cm −1 (Assignment I), whereas Stanton calculated it by an ab initio MO method to be around 1000 cm −1 (Assignment II). The second concerns an anomalous ν 4 progression, which appeared in the photoelectron spectra of the NO 3 anion and was accounted for by Herzberg–Teller (H–T) mechanism, but the interaction parameter derived was too large. The present study critically examines Assignment II and the H–T vibronic interaction model against the results of high-resolution infrared (IR) spectroscopy supplemented with dispersed fluorescence (DF), and concludes Assignment I to be correct and the H–T mechanism to be complemented by a new vibronic interaction model, based upon the observations: (1) Stanton’s ab initio MO ν 3 appeared in neither IR nor DF spectra, (2) only one A – E type subband was present in the Z −ν 4 hot band ( Z denotes the upper state of the 1492 cm −1 band), at variance with the two predicted by Assignment II, (3) the ℓ-type doubling constant and the first-order Coriolis coupling constant derived for the Z state by assuming Assignment II were not acceptable, and (4) anomalous features expected from the H–T vibronic interaction model for the ν 4 fundamental state were not observed at all. Infrared spectroscopic results on a few 2 E ′ degenerate states indicated that the first-order Coriolis coupling constant and the effective spin–orbit interaction constant were closely correlated, suggesting that the unpaired electron azimuthal motion was affected much by that of the degenerate vibrational mode. This sort of vibronic interaction has been well known for linear polyatomic free radicals in 2 Σ electronic states with a bending mode singly excited. A similar vibronic interaction should be present also in symmetric-top free radicals, where a degenerate vibrational mode is singly excited. However, few examples have been reported and the NO 3 radical is perhaps the first case, where the unpaired electron was shown to be strongly coupled with an excited degenerate vibrational mode, as was evidenced in the observed IR and DF spectra." @default.
• W1991773152 created "2016-06-24" @default.
• W1991773152 creator A5060233639 @default.
• W1991773152 date "2015-04-01" @default.
• W1991773152 modified "2023-09-25" @default.
• W1991773152 title "Vibrational assignment and vibronic interaction for NO3 in the ground electronic state" @default.
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• W1991773152 doi "https://doi.org/10.1016/j.jms.2014.12.010" @default.
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